Molecule

ID:28091

General Information
Structure
Molecular Formula
C₁₂H₁₁N₃O₂S
Molecular Mass
261.29964
Exact Mass
261.05719761
Charge
0
InChI
InChI=1S/C12H11N3O2S/c1-2-5-15-11(13-14-12(15)18)8-3-4-9-10(6-8)17-7-16-9/h2-4,6H,1,5,7H2,(H,14,18)
InChIKey
SISWGCCVSKAIFN-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc2c(c1)OCO2
Isomeric Smiles
n1(c(nnc1S)c1cc2c(OCO2)cc1)CC=C
Calculated Properties
JChem
Acid pKa
7.6215653
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2715013
LogD (pH = 7.4)
2.0801477
Log P
2.274711
Molar Refractivity
81.64
Polarizability
27.34684
Polar Surface Area
49.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation